KMgSbTe3

Alexandria ALEX

Alex-ID: agm005036616 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

KMgSbTe3

Alex-ID

agm005036616

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

451.31

Å³

晶胞参数 a

4.5159

晶胞参数 b

9.8642

晶胞参数 c

10.5693

α 角

106.55

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KMgSbTe3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6458

eV/atom

校正后总能量

-40.2379

原始总能量

-40.2379

电子结构

间接带隙

1.2412

直接带隙

1.4969

费米能级态密度

-0.0029

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3_451_spg11

分解产物

KMgSbTe3

计算时间

2022-07-06 03:03:37.489521

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005036616).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005036616
data_agm005036616
_cell_length_a     4.51592
_cell_length_b     9.86424
_cell_length_c     10.56927
_cell_angle_alpha  106.54993
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.31465
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.25000 0.20115 0.23978 1.00000
  K2 K 0.75000 0.79885 0.76022 1.00000
  Mg1 Mg 0.25000 0.08810 0.61060 1.00000
  Mg2 Mg 0.75000 0.91190 0.38940 1.00000
  Sb1 Sb 0.25000 0.66700 0.12650 1.00000
  Sb2 Sb 0.75000 0.33300 0.87350 1.00000
  Te1 Te 0.75000 0.88047 0.11780 1.00000
  Te2 Te 0.25000 0.11953 0.88220 1.00000
  Te3 Te 0.25000 0.79090 0.47569 1.00000
  Te4 Te 0.75000 0.20910 0.52431 1.00000
  Te5 Te 0.75000 0.45504 0.15605 1.00000
  Te6 Te 0.25000 0.54496 0.84395 1.00000

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